SCS-C005137

simplexin G

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane diterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Klyxum simplex (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Cladiellidae Genus Klyxum Species Klyxum simplex

Dongsha Atoll

DOI: 10.1021/np900064a · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

542.7 Da

Threshold ≤ 500

ALogP

2.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H46O10

Molecular Weight:

542.6660 Da

SMILES:

CCCC(=O)O[C@]1(C)CC[C@H](O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@@H]1[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]12

InChIKey:

                        JTQVAPBCNOBYPM-UCZJHUNTSA-N
                        
                    

InChI:

InChI=1S/C28H46O10/c1-9-10-19(32)38-27(7)12-11-18(31)26(6,33)13-17-22-21(24(27)37-17)20(14(2)3)23(35-15(4)29)25(28(22,8)34)36-16(5)30/h14,17-18,20-25,31,33-34H,9-13H2,1-8H3/t17-,18+,20-,21-,22-,23+,24-,25-,26+,27-,28+/m1/s1

Calculated Properties

ALogP:

2.284 lipophilicity

TPSA:

148.82 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8929 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005137

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Eunicellane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19351

Biological Activity Data

No bioactivity data available for this compound.

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